Deriving bonding concepts for molecules, surfaces, and solids with energy decomposition analysis for extended systems

• DOI: 10.1002/wcms.1401
• Publication Date: 2018-11-16T17:58:17Z
• Authors: Lisa Pecher; Ralf Tonner
• Keywords: Pauli exclusion principle; Reactivity; Atoms in molecules

Chemical bonding concepts like covalency, ionicity, Pauli repulsion, shared‐electron, or donor–acceptor are important tools to sort our vast knowledge in chemistry and predict new reactivity. Electronic structure analysis provides the basis for a detailed understanding of origins these concepts. Energy decomposition (EDA) is an established method molecules has recently been implemented application extended systems, that is, surfaces solids, where it termed periodic EDA (pEDA). The foundations applications this which enables derivation outlined review. Embedded key examples from molecular solid‐state chemistry, major part covers adsorption reactivity with focus on organic interacting semiconductor surfaces. Based electronic supported by quantitative methodology, we show analogous can be applied diverse chemical environments. This article categorized under: Structure Theory > Ab Initio Methods Mechanism Computational Materials Science